From h.rzepa@ic.ac.uk Mon Feb 9 04:10:49 1998 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.8.3/950822.1) id DAA27641; Mon, 9 Feb 1998 03:33:46 -0500 (EST) Received: from judy.ic.ac.uk [155.198.5.5] by romeo.ic.ac.uk with esmtp (Exim 1.62 #1) id 0y1odL-0003oL-00; Mon, 9 Feb 1998 08:32:07 +0000 Received: from cscmgb.cc.ic.ac.uk (sg1.cc.ic.ac.uk [155.198.63.8]) by judy.ic.ac.uk (8.7.5/8.7.5) with SMTP id IAA21351 for ; Mon, 9 Feb 1998 08:31:42 GMT Received: from [155.198.224.86] by cscmgb.cc.ic.ac.uk (940816.SGI.8.6.9/4.0) id IAA26344; Mon, 9 Feb 1998 08:31:41 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 9 Feb 1998 08:33:27 +0000 To: CHEMISTRY@www.ccl.net From: "Rzepa, Henry" Subject: Molecular Modelling: On-line case studies? As part of a course on molecular modelling, I am using a Barco/computer combination to illustrate typical case studies in molecular modelling. These are on http://www.ch.ic.ac.uk/local/organic/mod/ I am aware that there is a great deal of similar taught material out there, some protected behind "course passwords", some not. Of the stuff that is freely accessible, does anyone have any particular recommendations, or successes? Most of the material is also "themed". Mine for example concentrates on organic chemistry. From the point of "virtual courses", I am gradually coming to the idea that a combination of classical lecture (even using chalk!) and "enhanced" materials might succeed better than entirely virtual courses. This is similar to the idea of "enhancing" an e-journal, as opposed to merely delivering it electronically. Comments? From shin@hermes.fju.edu.tw Mon Feb 9 07:10:50 1998 Received: from hermes.fju.edu.tw for shin@hermes.fju.edu.tw by www.ccl.net (8.8.3/950822.1) id GAA28144; Mon, 9 Feb 1998 06:23:39 -0500 (EST) Received: by hermes.fju.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA14131; Mon, 9 Feb 1998 16:57:59 +0800 Date: Mon, 9 Feb 1998 16:57:59 +0800 From: shin@hermes.fju.edu.tw (Shin-Inn Chen) Message-Id: <9802090857.AA14131@hermes.fju.edu.tw> To: chemistry@www.ccl.net Subject: postscript editor dear netters: i need a program that can read the postscript file and modify the figure. does any one know where can i download the program like this? any suggestion will be appreciated. e-mail: shin@hermes.fju.edu.tw shin From mforster@nibsc.ac.uk Mon Feb 9 10:10:51 1998 Received: from nibsc.ac.uk for mforster@nibsc.ac.uk by www.ccl.net (8.8.3/950822.1) id KAA29106; Mon, 9 Feb 1998 10:03:21 -0500 (EST) Received: from chalsig.nibsc.ac.uk by nibsc.ac.uk via ESMTP (951211.SGI.8.6.12.PATCH1502/940406.SGI.1(NIBSC)) id PAA09169; Mon, 9 Feb 1998 15:01:36 GMT Received: by chalsig.nibsc.ac.uk (951211.SGI.8.6.12.PATCH1502/client-1.3.1(NIBSC)) id PAA22645; Mon, 9 Feb 1998 15:01:26 GMT Date: Mon, 9 Feb 1998 15:01:26 GMT From: mforster@nibsc.ac.uk (mforster) Message-Id: <199802091501.PAA22645@chalsig.nibsc.ac.uk> To: chemistry@www.ccl.net Subject: nmr coupling constants Cc: mforster@nibsc.ac.uk Dear Net Chemists I would like to gather information on software, either free or commercial, that can accomplish the computation of nmr spin-spin coupling constants for a known 3D coordinate set. This excludes parameterised methods such as Karplus equation schemes. For example QCPE currently offers packages 224 (FINITE) and 457 (SCF-FERMI) that compute the Fermi contact contribution to couplings using perturbation theory at the INDO/CNDO level. If you know of other codes please also clarify what form of input they require. I will, of course, summarise for the list. Thanks Dr Mark J Forster Ph.D. Principal Scientist Informatics Laboratory National Institute for Biological Standards and Control Blanche Lane, South Mimms, Hertfordshire EN6 3QG, United Kingdom. Tel 01707 654753 FAX 01707 646730 E-mail mforster@nibsc.ac.uk From fampl@usc.es Mon Feb 9 12:10:53 1998 Received: from uscmail.usc.es for fampl@usc.es by www.ccl.net (8.8.3/950822.1) id LAA29548; Mon, 9 Feb 1998 11:41:58 -0500 (EST) Received: from localhost (fampl@localhost) by uscmail.usc.es (8.8.5/8.8.5) with SMTP id RAA22108; Mon, 9 Feb 1998 17:33:08 +0100 (MET) Date: Mon, 9 Feb 1998 17:33:08 +0100 (MET) From: Manuel Pereiro Lopez To: Shin-Inn Chen cc: chemistry@www.ccl.net Subject: Re: CCL:postscript editor In-Reply-To: <9802090857.AA14131@hermes.fju.edu.tw> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 9 Feb 1998, Shin-Inn Chen wrote: > dear netters: > i need a program that can read the postscript file and modify the > figure. does any one know where can i download the program like this? > any suggestion will be appreciated. > > e-mail: shin@hermes.fju.edu.tw shin > Dear shin: I don't know what's your operating system, but if you use a Mac you can download the program called photoshop of Adove from: ftp.rediris.es If you use a Pc, you can use a program called "Paint shop Pro" for Win95. best regards. ||||| \\ - - // ( @ @ ) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~oOOo-(_)-oOOo~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ // MANUEL PEREIRO LOPEZ ___ ___ _____ _ @ Estudiante do Terceiro Ciclo | \ / | _ \| || Departemento de Fisica Aplicada | |\ \/ /| | | \ | || Grupo de Electromagnetismo | ||\ / | | |_/ | || Facultade de Fisica | || \/_/| | ___/| || Universidade de Santiago de Compostela | || /| | || | |/___ 15706. Santiago de Compostela. Espanha. |_|/ //|_|_|/ |______| Email: fampl@uscmail.usc.es // Phone: 34-81-563100 "Namentras un home non ten a testa Ext: 4020 cortada, nada esta totalmente perdido nel" ----------Prov.Anamita----------- 0ooo. .ooo0 ( ) ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~( )~~~~~) /~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ \ ( (_/ \_) From borkent@caos.kun.nl Mon Feb 9 12:21:27 1998 Received: from cammsg1.caos.kun.nl for borkent@caos.kun.nl by www.ccl.net (8.8.3/950822.1) id LAA29580; Mon, 9 Feb 1998 11:47:38 -0500 (EST) Received: from cammsg4.caos.kun.nl [131.174.88.4] by cammsg1.caos.kun.nl with smtp id 0y1wMd-00040y-00; Mon, 9 Feb 1998 17:47:23 +0100 Sender: borkent@www.ccl.net Message-ID: <34DF3353.3F54@caos.kun.nl> Date: Mon, 09 Feb 1998 17:48:19 +0100 From: Hens Borkent Organization: caos/camm center X-Mailer: Mozilla 3.0Gold (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net CC: h.rzepa@ic.ac.uk Subject: Re: CCL:Molecular Modelling: On-line case studies? References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Henry Rzepa wrote, >From the point of "virtual courses", I am gradually coming to the > idea that a combination of classical lecture (even using chalk!) > and "enhanced" materials might succeed better than entirely > virtual courses. This is similar to the idea of "enhancing" > an e-journal, as opposed to merely delivering it electronically. > Comments? I certainly agree with this. We just started enhancing the organic text book material with chime based web pages, stressing the 3D structures, and animations of reactions and conformational changes, and avoiding text and figures that are better read from paper. See http://www.caos.kun.nl/wetche/organic/ One wants all students to use it, not just the (few) computer freaks. The material should be simple, attractive, and useful, and not attempt to be as complete as a text book. Compare it to the lecture notes that so many instructors write, inspite (or because?) of the 1200 printed pages in the book. We also organize the computer sessions. Most students do not have easy access to the proper computers, and even if they had, they have so many other things to do... Moreover, the discussions that arise in the computer room are highly entertaining for all parties. This effect may wear off though, as they get used to moving molecules with the mouse. I know it is to no avail, but I want to use the occasion to repeat another concern expressed by Henry, about Chime drifting away from being a stable, multi-platform plug-in. (It may have been on a different list.) When making Chime/javascript pages in 1998 one should have access to a wide range of machines, operating systems and browsers, as no combination is certain to work. Fortunately our computer centres are rather conservative in updating OS and browser versions, so we will continue to live in 1997 for a while. -- ***** J.H. (Hens) Borkent, CAOS/CAMM Center, *CAOS * P.O. Box 9010, 6500 GL Nijmegen, The Netherlands * / * Tel 0031 24 36 52137 Fax 0031 24 36 52977 * CAMM* e-mail: borkent@caos.kun.nl ***** http://www.caos.kun.nl/staff/borkent.html From bruno@antas.agraria.uniss.it Mon Feb 9 13:10:53 1998 Received: from cinymp.cineca.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id MAA29921; Mon, 9 Feb 1998 12:38:20 -0500 (EST) Received: from antas.agraria.uniss.it by cinymp.cineca.it (5.61/UNICOS-PP) id AA35801; Mon, 9 Feb 98 18:37:36 +0100 Date: Mon, 9 Feb 1998 18:34:41 +0100 (NFT) From: "Dr. Bruno Manunza" To: Shin-Inn Chen Cc: chemistry@www.ccl.net Subject: Re: CCL:postscript editor In-Reply-To: <9802090857.AA14131@hermes.fju.edu.tw> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 9 Feb 1998, Shin-Inn Chen wrote: > dear netters: > i need a program that can read the postscript file and modify the > figure. does any one know where can i download the program like this? > any suggestion will be appreciated. > Dear Shin, on UNIX/LINUX, Win and Mac you may use ImageMagick which do exactly what you need. have a look at it at: http://www.wizards.dupont.com/cristy/ImageMagick.html Bye Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From brunob@helix.nih.gov Mon Feb 9 15:10:53 1998 Received: from mgcct6.nci.nih.gov for brunob@helix.nih.gov by www.ccl.net (8.8.3/950822.1) id OAA00941; Mon, 9 Feb 1998 14:25:32 -0500 (EST) Received: from mgcct6 (localhost [127.0.0.1]) by mgcct6.nci.nih.gov (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id OAA05388; Mon, 9 Feb 1998 14:58:23 -0500 Sender: brunob@helix.nih.gov Message-ID: <34DF5FDE.41C6@helix.nih.gov> Date: Mon, 09 Feb 1998 14:58:22 -0500 From: Bruno Bienfait Organization: National Cancer Institute X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: Shin-Inn Chen , Computer Chemistry List Subject: Re: CCL:postscript editor References: <9802090857.AA14131@hermes.fju.edu.tw> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Shin-Inn Chen wrote: > > dear netters: > i need a program that can read the postscript file and modify the > figure. does any one know where can i download the program like this? > any suggestion will be appreciated. > > e-mail: shin@hermes.fju.edu.tw shin The only visual Postscript editor I know (and tried) is Tailor. It first appeared on NEXTSTEP and has been ported to MacOS. See http://www.zdnet.com/macuser/mu_0397/reviews/review12.html for a review. A demo is available at: http://www.enfocus.com/ See attachment below for a more complete description of the NEXTSTEP version of the program, which runs on Intel based PCs. Hopes this can help, Bruno [ Bruno Bienfait, Ph. D. Laboratory of Medicinal Chemistry ] [ National Cancer Institute ] [ Email : brunob@helix.nih.gov National Institutes of Health ] [ Phone : (301) 402-3111 Building 37, Room 5B20 ] [ Fax : (301) 496-5839 Bethesda Maryland 20892 , USA ] [ WWW : http://schiele.organik.uni-erlangen.de/Bruno_Bienfait ] ---------------------------------------------------------------------------- From http://www.peanuts.org/ Tailor Office 2.0d Visual PostScript Editor Search the FTP-server for Tailor Office Description * postscript editor. With Tailor, you can visually edit PostScript documents, effortlessly and cleanly - no specialized knowledge required at all. You can cut pieces out of a document and copy them to any other application. Or recover text paragraphs for use in your favorite word processor. And all this regardless of the platform the document was generated on. Tailor offers numerous tools for productive, visual editing, even of the most complex documents. Tailor Office 2.0 is targeted towards the general user . Requirements NEXTSTEP 3.1 or higher Architectures NEXTSTEP motorola, intel, hp, sparc OpenStep - GNUStep - Others - Status Publication status available Copyright type Commercial Copyright statement Copyright 1993/1994 FirstClass NV - All rights reserved Author Peter Camps - FirstClass NV Tel: +32 9 227 62 48 Fax: +32 9 227 15 89 Avennesdreef 32, B-9031 Drongen, Belgium email: peter@firstclass.be-- From Alan.Shusterman@directory.reed.edu Mon Feb 9 15:34:26 1998 Received: from amon.reed.edu for Alan.Shusterman@directory.reed.edu by www.ccl.net (8.8.3/950822.1) id OAA01123; Mon, 9 Feb 1998 14:38:13 -0500 (EST) Received: from isis.reed.edu (isis.reed.edu [134.10.2.1]) by amon.reed.edu (8.8.8/8.8.8) with SMTP id LAA25161 for ; Mon, 9 Feb 1998 11:38:14 -0800 (PST) Message-id: <4784381@isis.reed.edu> Date: 09 Feb 98 11:38:14 PST From: Alan.Shusterman@directory.reed.edu (Alan Shusterman) Subject: Re: CCL:Molecular Modelling: On-line case studies? To: chemistry@www.ccl.net --- You wrote: I am aware that there is a great deal of similar taught material out there, some protected behind "course passwords", some not. Of the stuff that is freely accessible, does anyone have any particular recommendations, or successes? Most of the material is also "themed". Mine for example concentrates on organic chemistry. From the point of "virtual courses", I am gradually coming to the idea that a combination of classical lecture (even using chalk!) and "enhanced" materials might succeed better than entirely virtual courses. This is similar to the idea of "enhancing" an e-journal, as opposed to merely delivering it electronically. Comments? --- end of quote --- There can be no question that a computer screen is a less friendly reading environment than a textbook. This year my organic chemistry course used its freely accessible web site (www.reed.edu/~alan/210) in several ways: 1. document delivery (homework problems and answers, in-class problems and answers, exams and old exams) 2. lecture notes enhanced with computer models used in class 3. material about computer models that couldn't be obtained from the textbook 4. class administration A very small number (<3 out of 74) of students complained about this approach, but a much larger number found it easy and even convenient to use (there were no complaints about missing library documents, for example). The real downside, in my opinion, is that very few students ever walked into the Chemistry building outside of class. They used to come around to look at posted notes, but there weren't any this year, and so I and they both missed out on some potentially useful interactions. Finally, in regards to Hens' comment about computing resources and entertaining discussions in the computer room: I completely agree. Bringing students (and teachers) together to look at models is extremely important. Unfortunately, many schools lack the necessary resources, or it is not convenient for students to meet in such a room. Wavefunction will soon release (April '98) The Molecular Modeling Workbook for Organic Chemistry (W. Hehre, J. Nelson, and myself as authors) that allows ochem students to solve about 150-200 different model-based problems using their personal computer and prebuilt models provided on CDROM. Many of these models will also make fine lecture aids, and the browser software provided on CDROM can be used by teachers to distribute other models that they have built. So it will be possible to have a computational chemistry "party" in the dormitory room and not just in the Chemistry building. -Alan ----------- Alan Shusterman Department of Chemistry Reed College Portland, OR www.reed.edu/~alan From kmcconnell@wesleyan.edu Mon Feb 9 19:11:03 1998 Received: from linus.chem.wesleyan.edu for kmcconnell@wesleyan.edu by www.ccl.net (8.8.3/950822.1) id SAA03226; Mon, 9 Feb 1998 18:42:48 -0500 (EST) Received: from oyster.chem.wesleyan.edu (oyster.chem.wesleyan.edu [129.133.20.76]) by linus.chem.wesleyan.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id SAA23643 for ; Mon, 9 Feb 1998 18:42:49 -0500 Message-Id: <3.0.32.19980209184643.006b0878@wesleyan.edu> X-Sender: kmcconnell@wesleyan.edu X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 09 Feb 1998 18:46:45 -0500 To: CHEMISTRY@www.ccl.net From: Kevin McConnell Subject: Re: CCL:postscript editor Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi Shin, Adobe illustrator (AI) will allow you to read in postscript and edit each element of the postscript file. The current version of AI 7.0 on the mac and pc will read in the postscript file directly. AI 5.0 for unix and windows versions bellow 7.0(I also think mac version bellow 7.0) requires you to convert the file from .ps to .ai before it can be read in. This can be done using ghostscript (ps2ai.ps). I have also used Tailor and IslandDraw which are both very good but are limited with the platforms you can use it on. Adobe offers special academic pricing which makes it more affordable. I do not know of any freeware/shareware available which will allow you to modify a postscript file beyond scaling, rotating and converting file formats. Cheers Kevin At 02:58 PM 2/9/98 -0500, you wrote: >Shin-Inn Chen wrote: >> >> dear netters: >> i need a program that can read the postscript file and modify the >> figure. does any one know where can i download the program like this? >> any suggestion will be appreciated. >> >> e-mail: shin@hermes.fju.edu.tw shin > >The only visual Postscript editor I know (and tried) is Tailor. It first >appeared on NEXTSTEP and has been ported to MacOS. > >See >http://www.zdnet.com/macuser/mu_0397/reviews/review12.html >for a review. > >A demo is available at: >http://www.enfocus.com/ **************************************************************** Kevin McConnell Phone: (860) 685 - 2777 Wesleyan University Fax: (860) 685 - 2211 Molecular Biophysics Program Middletown CT. 06459 http://linus.chem.wesleyan.edu/~kevin *****************************************************************